1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one
C40H49FN8O2 — CID 146639954
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCC(C)(C)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C40H49FN8O2/c1-25(2)48-24-43-34-19-33(45-37(36(34)48)44-32-8-12-42-20-31(32)41)26-6-7-30-35(16-26)49(28-17-27(18-28)47-13-5-9-39(3,4)23-47)38(50)40(30)10-14-46(15-11-40)29-21-51-22-29/h6-8,12,16,19-20,24-25,27-29H,5,9-11,13-15,17-18,21-23H2,1-4H3,(H,42,44,45)
InChIKeyHWYYDHKPNDXODL-UHFFFAOYSA-N
MW692.88 g/mol
LogP6.69
Rot. Bonds7
About 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one
1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146639954) has the molecular formula C40H49FN8O2 and a molecular weight of 692.88 g/mol. Its IUPAC name is 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one.
Molecular Properties
| Compound Name | 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one |
|---|---|
| PubChem CID | 146639954 |
| Molecular Formula | C40H49FN8O2 |
| Molecular Weight | 692.88 g/mol |
| Exact Mass | 692.40 |
| IUPAC Name | 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one |
| SMILES | CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCC(C)(C)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21 |
| InChI | InChI=1S/C40H49FN8O2/c1-25(2)48-24-43-34-19-33(45-37(36(34)48)44-32-8-12-42-20-31(32)41)26-6-7-30-35(16-26)49(28-17-27(18-28)47-13-5-9-39(3,4)23-47)38(50)40(30)10-14-46(15-11-40)29-21-51-22-29/h6-8,12,16,19-20,24-25,27-29H,5,9-11,13-15,17-18,21-23H2,1-4H3,(H,42,44,45) |
| InChIKey | HWYYDHKPNDXODL-UHFFFAOYSA-N |
| XLogP | 6.69 |
| TPSA | 91.65 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 51 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 692.88 |
| LogP ≤ 5 | 6.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one (CID 146639954) is 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCC(C)(C)C5)C3)C(=O)C43CCN(C4COC4)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is HWYYDHKPNDXODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49FN8O2/c1-25(2)48-24-43-34-19-33(45-37(36(34)48)44-32-8-12-42-20-31(32)41)26-6-7-30-35(16-26)49(28-17-27(18-28)47-13-5-9-39(3,4)23-47)38(50)40(30)10-14-46(15-11-40)29-21-51-22-29/h6-8,12,16,19-20,24-25,27-29H,5,9-11,13-15,17-18,21-23H2,1-4H3,(H,42,44,45).
What are the key properties of 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one?
1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 692.88 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-dimethylpiperidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(oxetan-3-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146639954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 146639954 — identifiers, structure, computed properties (public domain)
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